2-iodo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C13H17F3INS — CID 82695775

IUPAC2-iodo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)CCCCNC1CCCc2sc(I)cc21
InChIInChI=1S/C13H17F3INS/c14-13(15,16)6-1-2-7-18-10-4-3-5-11-9(10)8-12(17)19-11/h8,10,18H,1-7H2
InChIKeyARSAXBADVSEMSU-UHFFFAOYSA-N
MW403.25 g/mol
LogP5.05
Rot. Bonds5

About 2-iodo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-iodo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82695775) has the molecular formula C13H17F3INS and a molecular weight of 403.25 g/mol. Its IUPAC name is 2-iodo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82695775
Molecular FormulaC13H17F3INS
Molecular Weight403.25 g/mol
Exact Mass403.01
IUPAC Name2-iodo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)CCCCNC1CCCc2sc(I)cc21
InChIInChI=1S/C13H17F3INS/c14-13(15,16)6-1-2-7-18-10-4-3-5-11-9(10)8-12(17)19-11/h8,10,18H,1-7H2
InChIKeyARSAXBADVSEMSU-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.25
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-iodo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(1-Phenylethyl)amino]methyl]-5-methylthiophene
CID 4715520
{[5-(4-Fluorophenyl)thiophen-2-yl]methyl}(propan-2-yl)amine
CID 43214096
1-(2,5-Dimethylthiophen-3-yl)-N-(3-fluorobenzyl)ethan-1-amine
CID 42956478
{[5-(3-Fluorophenyl)thiophen-2-yl]methyl}(propan-2-yl)amine
CID 43287182
1-(2,2-difluoroethyl)-N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]piperidin-4-amine
CID 97602412
N-benzyl-2,2,2-trifluoro-1-thiophen-2-ylethanamine
CID 101053434
2,2,2-trifluoro-N-[(1S)-1-phenylethyl]-1-thiophen-2-ylethanamine
CID 101163483
4-Trifluoromethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 59663093
4-Methyl-2-trifluoromethyl-4,5,6,7-tetrahydro-thieno[3,2-c]pyridine
CID 67193648
2-(Trifluoromethyl)-4,5,6,7-tetrahydrothieno[3,2-C]pyridine
CID 72213191
2-Fluoro-4-(2-fluorophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 138556100
4-(Difluoromethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 146570595

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82695775) is 2-iodo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is FC(F)(F)CCCCNC1CCCc2sc(I)cc21.
What is the InChIKey of 2-iodo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is ARSAXBADVSEMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3INS/c14-13(15,16)6-1-2-7-18-10-4-3-5-11-9(10)8-12(17)19-11/h8,10,18H,1-7H2.
What are the key properties of 2-iodo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 403.25 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82695775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).